[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate

C21H31F3O8SSi — CID 101387333

IUPAC[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H31F3O8SSi/c1-13-15(32-34(6,7)20(2,3)4)16(31-33(26,27)21(22,23)24)17(19(28-5)29-13)30-18(25)14-11-9-8-10-12-14/h8-13,15-17,19H,1-7H3/t13-,15-,16-,17-,19+/m1/s1
InChIKeyQYEUMVTWVFGKOW-PMTZBRRQSA-N
MW528.62 g/mol
LogP4.23
Rot. Bonds7

About [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate (PubChem CID 101387333) has the molecular formula C21H31F3O8SSi and a molecular weight of 528.62 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate
PubChem CID101387333
Molecular FormulaC21H31F3O8SSi
Molecular Weight528.62 g/mol
Exact Mass528.15
IUPAC Name[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H31F3O8SSi/c1-13-15(32-34(6,7)20(2,3)4)16(31-33(26,27)21(22,23)24)17(19(28-5)29-13)30-18(25)14-11-9-8-10-12-14/h8-13,15-17,19H,1-7H3/t13-,15-,16-,17-,19+/m1/s1
InChIKeyQYEUMVTWVFGKOW-PMTZBRRQSA-N
XLogP4.23
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate (CID 101387333) is [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate is CO[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate?
The InChIKey is QYEUMVTWVFGKOW-PMTZBRRQSA-N. The full InChI is InChI=1S/C21H31F3O8SSi/c1-13-15(32-34(6,7)20(2,3)4)16(31-33(26,27)21(22,23)24)17(19(28-5)29-13)30-18(25)14-11-9-8-10-12-14/h8-13,15-17,19H,1-7H3/t13-,15-,16-,17-,19+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate has a molecular weight of 528.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-methyl-4-(trifluoromethylsulfonyloxy)oxan-3-yl] benzoate is sourced from PubChem (CID 101387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).